The message sequence from this morning prompted me to inquire if anyone can provide help with ATOMS crashing on my own computer. I am running Demeter 0.9.24 on Windows 10 Pro 64. I did a fresh install of Demeter after having removed all older versions of Demeter 0.9, including the Demeter folders in C:\Users\<username>\AppData\Roaming\. My problem is unfortunately simple and something I do not know how to fix: Whenever I hit the "Run Atoms" button, stand-alone atoms crashes. The program simply dies, and no files are written. I am able to enter text, save an atoms.inp file, and reload an atoms.inp file, but "Run Atoms" crashes the program. I have tested this with a simple compound, NaCl, using the attached atoms.inp file. Note that I don't want to work on NaCl, I just used this to test a simple structure. The log file associated with the crash is attached. The log file says Windows 8, but I think this is just hows Windows 10 shows up as that is what I am running, from a clean Windows 10 install. Anyway, when I load this atoms.inp file or enter the same information by hand the program crashes. I was able to load and run this atoms.inp file in the old version of atoms (3.0.1) and produced the attached feff_oldATOMS.inp file. I thus don't think it is a data entry problem.

I hope that I have provided enough information. I have no problems running ATHENA, ARTEMIS, or HEPHAESTUS. Given the log file I suspect this is something unique to my computer, but I am stumped as to what it could be as I am running a standard OS with a standard install on Demeter.

Thank you,
Jeff

--
Jeffrey G. Catalano, Associate Professor
Department of Earth and Planetary Sciences
Washington University
1 Brookings Drive, Campus Box 1169
Saint Louis, MO 63130
USA
http://aqgeochem.wustl.edu/

## This Atoms file was generated by Demeter 0.9.24
## Demeter written by and copyright (c) Bruce Ravel, 2006-2015

title = Halite
space = Fm3m
a     =   5.64010    b    =   5.64010    c     =   5.64010
alpha =  90.00000    beta =  90.00000    gamma =  90.00000
rmax  =   8.00000    core  = Cl
# polarization = 0.0  0.0  0.0
shift =     0.00000    0.00000    0.00000
atoms
# el.     x           y           z        tag
  Na     0.00000     0.00000     0.00000   Na        
  Cl     0.50000     0.50000     0.50000   Cl        
Started at 2016-06-03T12:54:07
Win8Professional (64-bit)       6292002002561

PATH is:
        
C:\Windows\system32;C:\Windows;C:\Windows\System32\Wbem;C:\Users\catal\AppData\Roaming\DemeterPerl\c\bin;C:\Users\catal\AppData\Roaming\DemeterPerl\perl\site\bin;C:\Users\catal\AppData\Roaming\DemeterPerl\perl\bin;C:\Users\catal\AppData\Roaming\DemeterPerl\c\bin\gnuplot\bin

perl version: v5.18.2

@INC:
        
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/site/lib/MSWin32-x64-multi-thread
        C:/Users/catal/AppData/Roaming/DemeterPerl/perl/site/lib
        C:/Users/catal/AppData/Roaming/DemeterPerl/perl/vendor/lib
        C:/Users/catal/AppData/Roaming/DemeterPerl/perl/lib
        .
Demeter version 0.9.24

Can't call method "workspace" on an undefined value at 
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/UI/Atoms/Xtal.pm
 line 1004.
 * This feff6 input file was generated by Atoms 3.0.1
 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001

 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * 
 *   total mu*x=1:     3.89 microns,  unit edge step:    21.71 microns
 *   specific gravity =  2.164
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * 
 *   Normalization correction:    0.00105 ang^2
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * 

 * -----------------------------------------------------------------
 * The following crystallographic data were used:
 *
 * title        Halite
 * space = F m -3 m
 * a =    5.64010       b =       5.64010       c =       5.64010
 * alpha =       90.0   beta =   90.0   gamma =  90.0
 * core =       Cl      edge =  K
 * atoms
 * ! elem   x          y          z       tag        occ
 *   Na    0.00000    0.00000    0.00000  Na            1.00000
 *   Cl    0.50000    0.50000    0.50000  Cl            1.00000
 * -----------------------------------------------------------------


 TITLE Halite

 HOLE 1   1.0   *  Cl K edge  (2822.0 eV), second number is S0^2

 *         mphase,mpath,mfeff,mchi
 CONTROL   1      1     1     1
 PRINT     1      0     0     0

 RMAX        8.0

 *CRITERIA     curved   plane
 *DEBYE        temp     debye-temp
 NLEG         4

 POTENTIALS
 *    ipot   Z  element
        0   17   Cl        
        1   11   Na        
        2   17   Cl        

 ATOMS                          * this list contains 93 atoms
 *   x          y          z      ipot  tag              distance
    0.00000    0.00000    0.00000  0 Cl              0.00000
    2.82005    0.00000    0.00000  1 Na_1            2.82005
   -2.82005    0.00000    0.00000  1 Na_1            2.82005
    0.00000    2.82005    0.00000  1 Na_1            2.82005
    0.00000   -2.82005    0.00000  1 Na_1            2.82005
    0.00000    0.00000    2.82005  1 Na_1            2.82005
    0.00000    0.00000   -2.82005  1 Na_1            2.82005
    2.82005    2.82005    0.00000  2 Cl_1            3.98815
   -2.82005    2.82005    0.00000  2 Cl_1            3.98815
    2.82005   -2.82005    0.00000  2 Cl_1            3.98815
   -2.82005   -2.82005    0.00000  2 Cl_1            3.98815
    2.82005    0.00000    2.82005  2 Cl_1            3.98815
   -2.82005    0.00000    2.82005  2 Cl_1            3.98815
    0.00000    2.82005    2.82005  2 Cl_1            3.98815
    0.00000   -2.82005    2.82005  2 Cl_1            3.98815
    2.82005    0.00000   -2.82005  2 Cl_1            3.98815
   -2.82005    0.00000   -2.82005  2 Cl_1            3.98815
    0.00000    2.82005   -2.82005  2 Cl_1            3.98815
    0.00000   -2.82005   -2.82005  2 Cl_1            3.98815
    2.82005    2.82005    2.82005  1 Na_2            4.88447
   -2.82005    2.82005    2.82005  1 Na_2            4.88447
    2.82005   -2.82005    2.82005  1 Na_2            4.88447
   -2.82005   -2.82005    2.82005  1 Na_2            4.88447
    2.82005    2.82005   -2.82005  1 Na_2            4.88447
   -2.82005    2.82005   -2.82005  1 Na_2            4.88447
    2.82005   -2.82005   -2.82005  1 Na_2            4.88447
   -2.82005   -2.82005   -2.82005  1 Na_2            4.88447
    5.64010    0.00000    0.00000  2 Cl_2            5.64010
   -5.64010    0.00000    0.00000  2 Cl_2            5.64010
    0.00000    5.64010    0.00000  2 Cl_2            5.64010
    0.00000   -5.64010    0.00000  2 Cl_2            5.64010
    0.00000    0.00000    5.64010  2 Cl_2            5.64010
    0.00000    0.00000   -5.64010  2 Cl_2            5.64010
    5.64010    2.82005    0.00000  1 Na_3            6.30582
   -5.64010    2.82005    0.00000  1 Na_3            6.30582
    2.82005    5.64010    0.00000  1 Na_3            6.30582
   -2.82005    5.64010    0.00000  1 Na_3            6.30582
    5.64010   -2.82005    0.00000  1 Na_3            6.30582
   -5.64010   -2.82005    0.00000  1 Na_3            6.30582
    2.82005   -5.64010    0.00000  1 Na_3            6.30582
   -2.82005   -5.64010    0.00000  1 Na_3            6.30582
    5.64010    0.00000    2.82005  1 Na_3            6.30582
   -5.64010    0.00000    2.82005  1 Na_3            6.30582
    0.00000    5.64010    2.82005  1 Na_3            6.30582
    0.00000   -5.64010    2.82005  1 Na_3            6.30582
    2.82005    0.00000    5.64010  1 Na_3            6.30582
   -2.82005    0.00000    5.64010  1 Na_3            6.30582
    0.00000    2.82005    5.64010  1 Na_3            6.30582
    0.00000   -2.82005    5.64010  1 Na_3            6.30582
    5.64010    0.00000   -2.82005  1 Na_3            6.30582
   -5.64010    0.00000   -2.82005  1 Na_3            6.30582
    0.00000    5.64010   -2.82005  1 Na_3            6.30582
    0.00000   -5.64010   -2.82005  1 Na_3            6.30582
    2.82005    0.00000   -5.64010  1 Na_3            6.30582
   -2.82005    0.00000   -5.64010  1 Na_3            6.30582
    0.00000    2.82005   -5.64010  1 Na_3            6.30582
    0.00000   -2.82005   -5.64010  1 Na_3            6.30582
    5.64010    2.82005    2.82005  2 Cl_3            6.90768
   -5.64010    2.82005    2.82005  2 Cl_3            6.90768
    2.82005    5.64010    2.82005  2 Cl_3            6.90768
   -2.82005    5.64010    2.82005  2 Cl_3            6.90768
    5.64010   -2.82005    2.82005  2 Cl_3            6.90768
   -5.64010   -2.82005    2.82005  2 Cl_3            6.90768
    2.82005   -5.64010    2.82005  2 Cl_3            6.90768
   -2.82005   -5.64010    2.82005  2 Cl_3            6.90768
    2.82005    2.82005    5.64010  2 Cl_3            6.90768
   -2.82005    2.82005    5.64010  2 Cl_3            6.90768
    2.82005   -2.82005    5.64010  2 Cl_3            6.90768
   -2.82005   -2.82005    5.64010  2 Cl_3            6.90768
    5.64010    2.82005   -2.82005  2 Cl_3            6.90768
   -5.64010    2.82005   -2.82005  2 Cl_3            6.90768
    2.82005    5.64010   -2.82005  2 Cl_3            6.90768
   -2.82005    5.64010   -2.82005  2 Cl_3            6.90768
    5.64010   -2.82005   -2.82005  2 Cl_3            6.90768
   -5.64010   -2.82005   -2.82005  2 Cl_3            6.90768
    2.82005   -5.64010   -2.82005  2 Cl_3            6.90768
   -2.82005   -5.64010   -2.82005  2 Cl_3            6.90768
    2.82005    2.82005   -5.64010  2 Cl_3            6.90768
   -2.82005    2.82005   -5.64010  2 Cl_3            6.90768
    2.82005   -2.82005   -5.64010  2 Cl_3            6.90768
   -2.82005   -2.82005   -5.64010  2 Cl_3            6.90768
    5.64010    5.64010    0.00000  2 Cl_4            7.97631
   -5.64010    5.64010    0.00000  2 Cl_4            7.97631
    5.64010   -5.64010    0.00000  2 Cl_4            7.97631
   -5.64010   -5.64010    0.00000  2 Cl_4            7.97631
    5.64010    0.00000    5.64010  2 Cl_4            7.97631
   -5.64010    0.00000    5.64010  2 Cl_4            7.97631
    0.00000    5.64010    5.64010  2 Cl_4            7.97631
    0.00000   -5.64010    5.64010  2 Cl_4            7.97631
    5.64010    0.00000   -5.64010  2 Cl_4            7.97631
   -5.64010    0.00000   -5.64010  2 Cl_4            7.97631
    0.00000    5.64010   -5.64010  2 Cl_4            7.97631
    0.00000   -5.64010   -5.64010  2 Cl_4            7.97631
 END
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